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Molecule
1-[(4-Fluorophenyl)Methyl]Hexahydro-1H-1,4-Diazepine
CAS: 76141-89-4 · C12H17FN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76141-89-4
- Molecular Formula
- C12H17FN2
- Molecular Mass
- 208.28 g/mol
Identifiers
CAS Registry Number
76141-89-4
SMILES
Fc1ccc(CN2CCCNCC2)cc1
InChI Key
KZCHYFUMQQWGJK-UHFFFAOYSA-N
InChI
InChI=1S/C12H17FN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
Names and Synonyms
- 1-[(4-Fluorophenyl)Methyl]Hexahydro-1H-1,4-Diazepine Systematic Name
- 1H-1,4-Diazepine, 1-[(4-fluorophenyl)methyl]hexahydro- Synonym
- 1-[(4-Fluorophenyl)methyl]hexahydro-1H-1,4-diazepine Synonym
- 1-(4-Fluorobenzyl)-1,4-diazepane Synonym
- 1-[(4-Fluorophenyl)methyl]-1,4-diazepane Synonym
- 1-(4-Fluorobenzyl)homopiperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.28 g/mol | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(C=C1)CN2CCNCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17FN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KZCHYFUMQQWGJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-53 °C | CAS Common Chemistry |
| Name | 1-[(4-Fluorophenyl)methyl]hexahydro-1H-1,4-diazepine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 1.621 | RDKit |
| Molar Refractivity | 59.163700000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 208.137576764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 208.28 g/mol. Edit any field — others recompute live.
